REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1wfv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQDF DYFTVDMEKG AKGFGFSIRG GREYKMDLYV LRLAEDGPAI DATA SEQUENCE RNGRMRVGDQ IIEINGESTR DMTHARAIEL IKSGGRRVRL LLKRGTGSGP DATA SEQUENCE SSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 0.546 116.246 115.700 -0.000 0.000 2.681 2 S HA 0.889 5.360 4.470 0.000 0.000 0.299 2 S C -0.729 173.871 174.600 0.000 0.000 1.113 2 S CA -0.340 57.860 58.200 0.000 0.000 1.013 2 S CB 1.484 64.684 63.200 -0.000 0.000 1.076 2 S HN 0.117 8.427 8.310 -0.000 0.000 0.534 3 S N 0.243 115.944 115.700 0.001 0.000 2.543 3 S HA 0.722 5.192 4.470 0.001 0.000 0.271 3 S C -1.630 172.971 174.600 0.003 0.000 1.148 3 S CA -0.210 57.992 58.200 0.002 0.000 0.914 3 S CB 2.207 65.409 63.200 0.002 0.000 1.096 3 S HN 0.389 8.700 8.310 0.001 0.000 0.471 4 G N 2.874 111.676 108.800 0.004 0.000 2.226 4 G HA2 0.204 4.169 3.960 0.009 0.000 0.257 4 G HA3 0.204 4.168 3.960 0.006 0.000 0.257 4 G C -1.800 173.103 174.900 0.006 0.000 1.732 4 G CA -0.893 44.211 45.100 0.006 0.000 0.914 4 G HN 0.220 8.512 8.290 0.003 0.000 0.742 5 S N 1.399 117.104 115.700 0.009 0.000 2.617 5 S HA 0.193 4.665 4.470 0.004 0.000 0.259 5 S C 0.310 174.915 174.600 0.009 0.000 1.301 5 S CA -0.195 58.011 58.200 0.009 0.000 0.984 5 S CB 0.755 63.962 63.200 0.012 0.000 0.954 5 S HN 0.025 8.343 8.310 0.013 0.000 0.572 6 S N -0.090 115.614 115.700 0.007 0.000 2.480 6 S HA 0.097 4.567 4.470 -0.001 0.000 0.286 6 S C -0.388 174.216 174.600 0.006 0.000 1.180 6 S CA 0.030 58.232 58.200 0.003 0.000 1.075 6 S CB 0.629 63.828 63.200 -0.000 0.000 0.996 6 S HN -0.085 8.228 8.310 0.006 0.000 0.487 7 G N 3.054 111.852 108.800 -0.004 0.000 2.662 7 G HA2 -0.214 3.730 3.960 -0.027 0.000 0.558 7 G HA3 -0.214 3.750 3.960 0.006 0.000 0.558 7 G C -1.390 173.500 174.900 -0.017 0.000 1.081 7 G CA -0.682 44.412 45.100 -0.010 0.000 1.261 7 G HN 0.239 8.522 8.290 -0.011 0.000 0.559 8 Q N 2.519 122.283 119.800 -0.060 0.000 2.664 8 Q HA -0.063 4.247 4.340 -0.050 0.000 0.223 8 Q C -0.462 175.419 176.000 -0.198 0.000 1.298 8 Q CA -0.024 55.724 55.803 -0.092 0.000 0.965 8 Q CB -0.123 28.559 28.738 -0.094 0.000 1.510 8 Q HN 0.305 8.536 8.270 -0.064 0.000 0.567 9 D N 3.636 123.923 120.400 -0.189 0.000 2.393 9 D HA -0.044 4.312 4.640 -0.473 0.000 0.246 9 D C -0.039 175.953 176.300 -0.514 0.000 1.275 9 D CA 0.139 53.922 54.000 -0.362 0.000 0.979 9 D CB 0.558 41.263 40.800 -0.159 0.000 1.101 9 D HN -0.503 7.805 8.370 -0.061 0.025 0.505 10 F N -1.889 117.842 119.950 -0.365 0.000 2.444 10 F HA -0.182 4.228 4.527 -0.194 0.000 0.297 10 F C 0.542 176.063 175.800 -0.465 0.000 1.295 10 F CA 0.837 58.649 58.000 -0.313 0.000 1.286 10 F CB 0.542 39.414 39.000 -0.213 0.000 1.298 10 F HN -0.199 7.888 8.300 -0.355 0.000 0.531 11 D N -0.645 119.748 120.400 -0.012 0.000 2.382 11 D HA -0.153 4.457 4.640 -0.050 0.000 0.259 11 D C -0.607 175.653 176.300 -0.066 0.000 1.224 11 D CA 0.970 54.966 54.000 -0.006 0.000 0.894 11 D CB 0.640 41.541 40.800 0.169 0.000 1.127 11 D HN 0.292 8.750 8.370 0.148 0.000 0.487 12 Y N 5.908 126.239 120.300 0.051 0.000 2.636 12 Y HA -0.083 4.369 4.550 -0.163 0.000 0.341 12 Y C -0.937 174.959 175.900 -0.008 0.000 1.169 12 Y CA -0.714 57.355 58.100 -0.051 0.000 1.498 12 Y CB -1.510 36.933 38.460 -0.029 0.000 1.362 12 Y HN 0.102 8.396 8.280 0.022 0.000 0.494 13 F N 0.315 120.346 119.950 0.136 0.000 2.470 13 F HA 0.508 5.077 4.527 0.071 0.000 0.329 13 F C -1.640 174.186 175.800 0.044 0.000 1.072 13 F CA -2.915 55.127 58.000 0.069 0.000 0.989 13 F CB 2.529 41.550 39.000 0.034 0.000 1.193 13 F HN -0.612 7.433 8.300 -0.425 0.000 0.481 14 T N -3.221 111.526 114.554 0.322 0.000 2.918 14 T HA 0.060 4.446 4.350 0.061 0.000 0.283 14 T C -0.511 174.362 174.700 0.287 0.000 1.001 14 T CA -1.496 60.715 62.100 0.185 0.000 1.041 14 T CB 1.707 70.633 68.868 0.097 0.000 1.028 14 T HN -0.143 8.287 8.240 0.316 0.000 0.511 15 V N 0.327 120.328 119.914 0.145 0.000 2.628 15 V HA 0.116 4.332 4.120 0.160 0.000 0.306 15 V C -2.252 173.873 176.094 0.051 0.000 1.045 15 V CA -0.853 61.517 62.300 0.116 0.000 0.905 15 V CB 3.048 34.905 31.823 0.057 0.000 0.997 15 V HN 0.088 8.315 8.190 0.062 0.000 0.436 16 D N 5.288 125.721 120.400 0.054 0.000 2.686 16 D HA 0.278 4.952 4.640 0.057 0.000 0.249 16 D C -1.603 174.749 176.300 0.088 0.000 1.260 16 D CA -0.253 53.784 54.000 0.061 0.000 0.910 16 D CB 2.137 42.972 40.800 0.058 0.000 1.323 16 D HN 0.098 8.502 8.370 0.056 0.000 0.561 17 M N 1.379 121.064 119.600 0.141 0.000 2.644 17 M HA 0.371 4.953 4.480 0.170 0.000 0.273 17 M C -2.255 174.278 176.300 0.388 0.000 1.253 17 M CA -0.749 54.689 55.300 0.230 0.000 0.852 17 M CB 4.124 36.883 32.600 0.264 0.000 1.708 17 M HN -0.495 7.876 8.290 0.135 0.000 0.471 18 E N -0.637 119.757 120.200 0.323 0.000 2.334 18 E HA 0.833 5.563 4.350 0.341 -0.175 0.256 18 E C -0.476 176.018 176.600 -0.177 0.000 0.958 18 E CA -2.224 54.288 56.400 0.187 0.000 0.821 18 E CB 3.867 33.602 29.700 0.057 0.000 1.269 18 E HN 0.160 8.663 8.360 0.238 0.000 0.413 19 K N -0.144 119.903 120.400 -0.588 0.000 2.180 19 K HA -0.099 3.428 4.320 -1.321 0.000 0.251 19 K C -0.363 176.044 176.600 -0.320 0.000 1.014 19 K CA 0.885 56.694 56.287 -0.798 0.000 0.913 19 K CB 0.700 32.802 32.500 -0.663 0.000 1.008 19 K HN -0.081 7.876 8.250 -0.392 0.058 0.490 20 G N -0.929 107.723 108.800 -0.247 0.000 3.243 20 G HA2 0.257 4.161 3.960 -0.093 0.000 0.248 20 G HA3 0.257 4.214 3.960 -0.069 -0.039 0.248 20 G C -0.373 174.470 174.900 -0.095 0.000 1.267 20 G CA -0.907 44.125 45.100 -0.114 0.000 0.906 20 G HN -0.447 7.522 8.290 -0.309 0.136 0.592 21 A N -0.212 122.575 122.820 -0.055 0.000 1.859 21 A HA -0.214 4.078 4.320 -0.045 0.000 0.217 21 A C 0.809 178.363 177.584 -0.050 0.000 1.198 21 A CA 2.984 54.995 52.037 -0.044 0.000 0.629 21 A CB -0.245 18.740 19.000 -0.025 0.000 0.830 21 A HN 0.482 8.609 8.150 -0.038 0.000 0.446 22 K N -3.617 116.756 120.400 -0.045 0.000 2.593 22 K HA 0.210 4.502 4.320 -0.046 0.000 0.208 22 K C -0.614 175.950 176.600 -0.060 0.000 1.051 22 K CA -0.877 55.384 56.287 -0.044 0.000 1.111 22 K CB -1.429 31.055 32.500 -0.026 0.000 0.849 22 K HN -0.005 8.223 8.250 -0.036 0.000 0.479 23 G N -1.208 107.533 108.800 -0.099 0.000 2.422 23 G HA2 -0.164 3.657 3.960 -0.232 0.000 0.607 23 G HA3 -0.164 3.745 3.960 -0.086 0.000 0.607 23 G C -0.732 174.089 174.900 -0.132 0.000 1.270 23 G CA -0.663 44.351 45.100 -0.143 0.000 0.992 23 G HN -0.769 7.259 8.290 -0.109 0.197 0.499 24 F N 1.119 121.036 119.950 -0.056 0.000 2.287 24 F HA -0.274 4.469 4.527 0.075 -0.170 0.301 24 F C 1.100 176.948 175.800 0.080 0.000 1.069 24 F CA 2.140 60.165 58.000 0.042 0.000 1.372 24 F CB 0.024 39.092 39.000 0.115 0.000 1.056 24 F HN 0.284 8.597 8.300 0.022 0.000 0.523 25 G N -5.231 103.657 108.800 0.146 0.000 2.248 25 G HA2 -0.430 3.569 3.960 0.065 0.000 0.263 25 G HA3 -0.430 3.612 3.960 0.137 0.000 0.263 25 G C -2.144 172.892 174.900 0.226 0.000 1.082 25 G CA -0.161 45.018 45.100 0.131 0.000 0.863 25 G HN 0.285 8.561 8.290 0.057 0.048 0.495 26 F N -4.534 115.493 119.950 0.129 0.000 2.628 26 F HA 0.747 5.442 4.527 0.079 -0.120 0.309 26 F C -2.886 172.967 175.800 0.089 0.000 1.108 26 F CA -3.387 54.670 58.000 0.096 0.000 0.971 26 F CB 2.906 41.957 39.000 0.085 0.000 1.279 26 F HN -0.773 7.457 8.300 -0.117 0.000 0.441 27 S N 1.941 117.869 115.700 0.379 0.000 2.689 27 S HA 0.403 4.925 4.470 0.087 0.000 0.306 27 S C -1.327 173.521 174.600 0.413 0.000 1.104 27 S CA -2.237 56.119 58.200 0.260 0.000 0.973 27 S CB 2.269 65.562 63.200 0.154 0.000 1.121 27 S HN 0.209 8.755 8.310 0.393 0.000 0.523 28 I N -5.446 115.345 120.570 0.370 0.000 3.145 28 I HA 0.921 5.463 4.170 0.266 -0.212 0.313 28 I C -1.499 174.780 176.117 0.269 0.000 1.122 28 I CA -2.319 59.189 61.300 0.346 0.000 0.987 28 I CB 4.530 42.760 38.000 0.382 0.000 1.236 28 I HN -0.029 8.387 8.210 0.343 0.000 0.453 29 R N -0.404 120.090 120.500 -0.011 0.000 2.764 29 R HA 0.350 4.281 4.340 -0.682 0.000 0.270 29 R C -1.235 174.908 176.300 -0.261 0.000 1.014 29 R CA -1.324 54.592 56.100 -0.307 0.000 0.904 29 R CB 2.731 32.976 30.300 -0.092 0.000 1.236 29 R HN 0.861 9.084 8.270 0.070 0.089 0.466 30 G N -1.840 106.810 108.800 -0.251 0.000 2.741 30 G HA2 -0.387 3.704 3.960 0.219 0.000 0.222 30 G HA3 -0.387 3.927 3.960 0.234 -0.214 0.222 30 G C -1.902 173.140 174.900 0.236 0.000 1.364 30 G CA -0.317 44.864 45.100 0.136 0.000 0.866 30 G HN 0.141 8.174 8.290 -0.429 0.000 0.555 31 G N -3.582 105.362 108.800 0.241 0.000 2.340 31 G HA2 -0.203 3.811 3.960 0.070 0.000 0.527 31 G HA3 -0.203 3.912 3.960 0.119 -0.084 0.527 31 G C 0.403 175.324 174.900 0.035 0.000 1.381 31 G CA -0.684 44.483 45.100 0.113 0.000 1.001 31 G HN -0.540 7.796 8.290 0.250 0.103 0.626 32 R N 0.793 121.287 120.500 -0.011 0.000 2.154 32 R HA -0.465 3.871 4.340 -0.006 0.000 0.248 32 R C 1.426 177.665 176.300 -0.102 0.000 1.155 32 R CA 2.590 58.669 56.100 -0.035 0.000 0.979 32 R CB -0.314 29.966 30.300 -0.033 0.000 0.869 32 R HN 0.431 8.702 8.270 0.001 0.000 0.452 33 E N -2.000 118.054 120.200 -0.244 0.000 2.118 33 E HA -0.221 3.973 4.350 -0.261 0.000 0.195 33 E C 1.776 178.109 176.600 -0.446 0.000 0.992 33 E CA 2.430 58.566 56.400 -0.441 0.000 0.804 33 E CB -0.445 28.804 29.700 -0.752 0.000 0.741 33 E HN 0.361 8.561 8.360 -0.220 0.028 0.458 34 Y N -4.063 116.262 120.300 0.042 0.000 2.507 34 Y HA 0.120 4.688 4.550 0.030 0.000 0.254 34 Y C -1.034 174.883 175.900 0.029 0.000 1.171 34 Y CA -1.499 56.620 58.100 0.032 0.000 1.238 34 Y CB 0.352 38.828 38.460 0.025 0.000 1.148 34 Y HN -0.146 7.816 8.280 -0.311 0.131 0.525 35 K N -2.161 118.300 120.400 0.102 0.000 3.244 35 K HA -0.347 4.003 4.320 0.050 0.000 0.270 35 K C -1.441 175.225 176.600 0.111 0.000 1.016 35 K CA 0.915 57.251 56.287 0.081 0.000 0.754 35 K CB -2.715 29.823 32.500 0.064 0.000 1.326 35 K HN -0.246 7.803 8.250 0.030 0.219 0.465 36 M N -7.394 112.289 119.600 0.140 0.000 2.682 36 M HA 0.323 4.891 4.480 0.147 0.000 0.272 36 M C -1.976 174.420 176.300 0.161 0.000 1.232 36 M CA -1.228 54.177 55.300 0.175 0.000 0.849 36 M CB 3.597 36.328 32.600 0.219 0.000 1.695 36 M HN -0.634 7.624 8.290 0.134 0.112 0.481 37 D N 0.235 120.726 120.400 0.151 0.000 2.352 37 D HA 0.069 4.649 4.640 -0.101 0.000 0.238 37 D C -0.733 175.406 176.300 -0.268 0.000 1.286 37 D CA 0.417 54.333 54.000 -0.141 0.000 0.923 37 D CB 1.055 41.626 40.800 -0.381 0.000 1.146 37 D HN 0.182 8.699 8.370 0.246 0.000 0.471 38 L N -0.861 120.113 121.223 -0.415 0.000 2.257 38 L HA 0.701 5.246 4.340 -0.074 -0.250 0.290 38 L C -0.679 175.921 176.870 -0.451 0.000 1.044 38 L CA -0.575 54.108 54.840 -0.261 0.000 0.810 38 L CB 0.192 42.188 42.059 -0.106 0.000 1.193 38 L HN 0.298 8.298 8.230 -0.384 0.000 0.425 39 Y N 1.589 121.860 120.300 -0.049 0.000 2.621 39 Y HA 0.389 4.988 4.550 -0.059 -0.085 0.334 39 Y C -0.104 175.783 175.900 -0.021 0.000 1.074 39 Y CA -2.312 55.758 58.100 -0.050 0.000 1.149 39 Y CB 3.078 41.502 38.460 -0.060 0.000 1.302 39 Y HN 0.745 9.070 8.280 0.254 0.108 0.501 40 V N 2.057 122.057 119.914 0.143 0.000 2.356 40 V HA 0.073 4.434 4.120 0.144 -0.155 0.258 40 V C 0.332 176.497 176.094 0.118 0.000 1.065 40 V CA 0.487 62.853 62.300 0.110 0.000 0.935 40 V CB -0.285 31.560 31.823 0.036 0.000 1.061 40 V HN 0.002 8.278 8.190 0.143 0.000 0.484 41 L N 8.861 130.168 121.223 0.140 0.000 1.951 41 L HA -0.296 4.077 4.340 0.055 0.000 0.222 41 L C -0.812 176.108 176.870 0.083 0.000 1.078 41 L CA 2.862 57.760 54.840 0.097 0.000 0.778 41 L CB -0.072 42.059 42.059 0.119 0.000 0.893 41 L HN 0.082 8.328 8.230 0.183 0.093 0.436 42 R N -8.835 111.734 120.500 0.114 0.000 2.870 42 R HA 0.069 4.453 4.340 0.073 0.000 0.262 42 R C -2.492 173.888 176.300 0.133 0.000 1.112 42 R CA -1.406 54.751 56.100 0.095 0.000 0.976 42 R CB 1.836 32.179 30.300 0.072 0.000 1.261 42 R HN -0.589 7.774 8.270 0.155 0.000 0.453 43 L N -1.861 119.427 121.223 0.108 0.000 2.371 43 L HA 0.442 4.895 4.340 0.189 0.000 0.262 43 L C -0.999 175.932 176.870 0.101 0.000 1.006 43 L CA -1.272 53.646 54.840 0.129 0.000 0.818 43 L CB 4.608 46.729 42.059 0.103 0.000 1.354 43 L HN 0.094 8.373 8.230 0.081 0.000 0.415 44 A N 0.626 123.514 122.820 0.113 0.000 2.302 44 A HA 0.306 4.664 4.320 0.064 0.000 0.295 44 A C 0.586 178.209 177.584 0.065 0.000 1.235 44 A CA -0.944 51.141 52.037 0.079 0.000 0.876 44 A CB 0.502 19.549 19.000 0.079 0.000 1.133 44 A HN 0.818 8.981 8.150 0.152 0.079 0.533 45 E N 3.946 124.174 120.200 0.047 0.000 2.160 45 E HA -0.274 4.099 4.350 0.039 0.000 0.195 45 E C -0.242 176.379 176.600 0.034 0.000 0.991 45 E CA 2.106 58.528 56.400 0.037 0.000 0.810 45 E CB -0.128 29.589 29.700 0.028 0.000 0.742 45 E HN 0.714 9.100 8.360 0.043 0.000 0.466 46 D N -0.555 119.865 120.400 0.033 0.000 2.755 46 D HA 0.204 4.859 4.640 0.025 0.000 0.257 46 D C -1.610 174.709 176.300 0.031 0.000 1.291 46 D CA -0.733 53.282 54.000 0.027 0.000 0.836 46 D CB -0.289 40.521 40.800 0.017 0.000 1.059 46 D HN -0.177 8.193 8.370 0.034 0.021 0.486 47 G N -1.922 106.908 108.800 0.049 0.000 2.568 47 G HA2 0.479 4.464 3.960 0.042 0.000 0.313 47 G HA3 0.479 4.489 3.960 0.084 0.000 0.313 47 G C -2.350 172.598 174.900 0.080 0.000 1.227 47 G CA -2.328 42.810 45.100 0.063 0.000 0.979 47 G HN -0.662 7.510 8.290 0.055 0.151 0.486 48 P HA -0.071 4.394 4.420 0.076 0.000 0.226 48 P C -0.552 176.841 177.300 0.154 0.000 1.153 48 P CA 1.327 64.491 63.100 0.107 0.000 0.777 48 P CB 0.372 32.132 31.700 0.100 0.000 0.794 49 A N -0.611 122.332 122.820 0.205 0.000 1.832 49 A HA -0.112 4.335 4.320 0.211 0.000 0.214 49 A C 2.375 180.033 177.584 0.125 0.000 1.204 49 A CA 2.336 54.502 52.037 0.214 0.000 0.606 49 A CB -0.622 18.578 19.000 0.334 0.000 0.849 49 A HN -0.263 7.959 8.150 0.209 0.053 0.445 50 I N -2.867 117.771 120.570 0.113 0.000 2.657 50 I HA -0.364 3.845 4.170 0.066 0.000 0.261 50 I C 0.631 176.780 176.117 0.053 0.000 1.212 50 I CA 2.134 63.478 61.300 0.073 0.000 1.453 50 I CB -0.067 37.972 38.000 0.066 0.000 1.092 50 I HN -0.095 8.195 8.210 0.133 0.000 0.452 51 R N -3.668 116.867 120.500 0.059 0.000 2.254 51 R HA -0.083 4.276 4.340 0.031 0.000 0.195 51 R C 0.779 177.101 176.300 0.036 0.000 0.957 51 R CA 1.088 57.213 56.100 0.042 0.000 1.024 51 R CB 0.032 30.358 30.300 0.043 0.000 0.952 51 R HN -0.425 7.716 8.270 0.078 0.177 0.484 52 N N -1.293 117.437 118.700 0.049 0.000 2.062 52 N HA -0.227 4.535 4.740 0.036 0.000 0.191 52 N C 1.320 176.832 175.510 0.004 0.000 1.042 52 N CA 2.615 55.687 53.050 0.037 0.000 0.845 52 N CB 0.630 39.150 38.487 0.055 0.000 1.024 52 N HN -0.343 7.896 8.380 0.068 0.181 0.424 53 G N -0.018 108.782 108.800 -0.001 0.000 2.729 53 G HA2 -0.427 3.522 3.960 -0.019 0.000 0.216 53 G HA3 -0.427 3.507 3.960 -0.045 0.000 0.216 53 G C 0.126 174.987 174.900 -0.065 0.000 1.252 53 G CA 0.566 45.647 45.100 -0.031 0.000 0.751 53 G HN -0.466 7.834 8.290 0.017 0.000 0.527 54 R N 0.483 120.928 120.500 -0.092 0.000 2.174 54 R HA -0.296 3.786 4.340 -0.430 0.000 0.253 54 R C -0.335 175.991 176.300 0.043 0.000 1.165 54 R CA 1.840 57.837 56.100 -0.171 0.000 0.984 54 R CB 0.259 30.524 30.300 -0.059 0.000 0.873 54 R HN -0.188 8.144 8.270 -0.067 -0.102 0.456 55 M N -6.188 113.450 119.600 0.065 0.000 2.393 55 M HA 0.188 4.784 4.480 0.193 0.000 0.316 55 M C -2.049 174.268 176.300 0.028 0.000 1.087 55 M CA -0.836 54.512 55.300 0.079 0.000 0.937 55 M CB 2.744 35.321 32.600 -0.037 0.000 1.668 55 M HN -0.494 7.768 8.290 0.018 0.039 0.438 56 R N 1.375 121.896 120.500 0.034 0.000 2.987 56 R HA 0.240 4.594 4.340 0.023 0.000 0.248 56 R C -1.354 174.958 176.300 0.019 0.000 1.264 56 R CA -1.606 54.508 56.100 0.023 0.000 1.026 56 R CB 3.140 33.454 30.300 0.023 0.000 1.286 56 R HN 0.135 8.437 8.270 0.053 0.000 0.483 57 V N -0.664 119.264 119.914 0.024 0.000 2.385 57 V HA -0.153 3.989 4.120 0.037 0.000 0.269 57 V C 0.964 177.067 176.094 0.014 0.000 1.043 57 V CA 0.524 62.841 62.300 0.028 0.000 0.906 57 V CB 0.092 31.934 31.823 0.032 0.000 0.995 57 V HN 0.129 8.333 8.190 0.023 0.000 0.467 58 G N 7.315 116.125 108.800 0.018 0.000 2.148 58 G HA2 -0.265 3.690 3.960 -0.009 0.000 0.157 58 G HA3 -0.265 3.686 3.960 -0.016 0.000 0.157 58 G C -1.189 173.716 174.900 0.008 0.000 1.012 58 G CA -0.427 44.673 45.100 0.000 0.000 0.677 58 G HN 0.318 8.629 8.290 0.035 0.000 0.506 59 D N -1.606 118.811 120.400 0.027 0.000 2.487 59 D HA 0.240 4.844 4.640 -0.061 0.000 0.262 59 D C -2.030 174.299 176.300 0.048 0.000 1.130 59 D CA -0.425 53.568 54.000 -0.012 0.000 1.038 59 D CB 1.820 42.595 40.800 -0.042 0.000 1.142 59 D HN -0.656 7.735 8.370 0.035 0.000 0.575 60 Q N -0.197 119.551 119.800 -0.086 0.000 2.327 60 Q HA 0.336 4.469 4.340 -0.344 0.000 0.270 60 Q C -1.210 174.638 176.000 -0.253 0.000 1.022 60 Q CA -1.311 54.358 55.803 -0.225 0.000 0.773 60 Q CB 2.323 30.941 28.738 -0.200 0.000 1.251 60 Q HN 0.049 8.226 8.270 -0.155 0.000 0.457 61 I N 7.071 127.469 120.570 -0.287 0.000 2.337 61 I HA 0.050 4.253 4.170 -0.208 -0.158 0.291 61 I C 0.806 176.804 176.117 -0.197 0.000 1.046 61 I CA 0.424 61.592 61.300 -0.219 0.000 1.324 61 I CB -0.045 37.847 38.000 -0.180 0.000 1.409 61 I HN 0.987 8.879 8.210 -0.362 0.101 0.494 62 I N 2.539 123.019 120.570 -0.149 0.000 3.854 62 I HA 0.406 4.501 4.170 -0.124 0.000 0.312 62 I C -0.711 175.332 176.117 -0.123 0.000 1.273 62 I CA -1.186 60.041 61.300 -0.121 0.000 1.298 62 I CB -0.056 37.893 38.000 -0.085 0.000 1.071 62 I HN 0.338 8.458 8.210 -0.150 0.000 0.428 63 E N -1.502 118.624 120.200 -0.123 0.000 2.383 63 E HA 0.343 4.639 4.350 -0.091 0.000 0.275 63 E C -2.031 174.515 176.600 -0.089 0.000 0.918 63 E CA -1.191 55.147 56.400 -0.103 0.000 0.764 63 E CB 4.199 33.834 29.700 -0.108 0.000 1.252 63 E HN -0.824 7.456 8.360 -0.135 0.000 0.449 64 I N 2.128 122.660 120.570 -0.065 0.000 2.534 64 I HA 0.169 4.299 4.170 -0.067 0.000 0.286 64 I C -0.656 175.440 176.117 -0.036 0.000 1.094 64 I CA -0.472 60.797 61.300 -0.051 0.000 1.055 64 I CB 2.597 40.581 38.000 -0.027 0.000 1.225 64 I HN -0.197 7.978 8.210 -0.059 0.000 0.435 65 N N 8.454 127.132 118.700 -0.038 0.000 2.714 65 N HA -0.358 4.446 4.740 -0.019 -0.075 0.250 65 N C 0.017 175.516 175.510 -0.018 0.000 1.117 65 N CA 1.438 54.476 53.050 -0.021 0.000 0.719 65 N CB -1.377 37.105 38.487 -0.008 0.000 1.081 65 N HN 1.255 9.496 8.380 -0.051 0.107 0.557 66 G N -5.100 103.683 108.800 -0.028 0.000 2.148 66 G HA2 -0.518 3.598 3.960 -0.037 0.000 0.254 66 G HA3 -0.518 3.430 3.960 -0.020 0.000 0.254 66 G C -1.179 173.702 174.900 -0.031 0.000 0.981 66 G CA 0.229 45.311 45.100 -0.029 0.000 0.670 66 G HN 0.132 8.365 8.290 -0.038 0.034 0.528 67 E N 1.893 122.074 120.200 -0.031 0.000 2.102 67 E HA 0.187 4.520 4.350 -0.027 0.000 0.263 67 E C -0.593 175.984 176.600 -0.038 0.000 0.894 67 E CA -1.814 54.569 56.400 -0.029 0.000 0.746 67 E CB 0.835 30.524 29.700 -0.018 0.000 1.129 67 E HN 0.034 8.181 8.360 -0.032 0.194 0.416 68 S N 6.495 122.168 115.700 -0.044 0.000 3.116 68 S HA -0.277 4.152 4.470 -0.068 0.000 0.367 68 S C 1.109 175.681 174.600 -0.046 0.000 1.202 68 S CA 1.585 59.753 58.200 -0.053 0.000 1.018 68 S CB 0.023 63.193 63.200 -0.050 0.000 0.726 68 S HN 0.715 9.000 8.310 -0.041 0.000 0.506 69 T N 4.121 118.641 114.554 -0.056 0.000 4.099 69 T HA 0.013 4.343 4.350 -0.035 0.000 0.223 69 T C -0.372 174.301 174.700 -0.045 0.000 0.968 69 T CA -1.012 61.059 62.100 -0.049 0.000 0.966 69 T CB -1.280 67.549 68.868 -0.065 0.000 1.328 69 T HN 0.126 8.324 8.240 -0.071 0.000 0.783 70 R N 1.457 121.936 120.500 -0.035 0.000 2.711 70 R HA 0.186 4.508 4.340 -0.030 0.000 0.284 70 R C -1.035 175.252 176.300 -0.020 0.000 0.968 70 R CA -1.475 54.608 56.100 -0.029 0.000 0.924 70 R CB 1.938 32.220 30.300 -0.030 0.000 1.162 70 R HN -0.468 7.703 8.270 -0.033 0.079 0.465 71 D N -3.158 117.233 120.400 -0.016 0.000 2.860 71 D HA -0.290 4.343 4.640 -0.012 0.000 0.229 71 D C -1.039 175.253 176.300 -0.013 0.000 1.169 71 D CA 1.675 55.667 54.000 -0.013 0.000 0.737 71 D CB -0.739 40.053 40.800 -0.013 0.000 1.080 71 D HN 0.282 8.643 8.370 -0.015 0.000 0.424 72 M N -2.103 117.491 119.600 -0.011 0.000 2.537 72 M HA 0.213 4.689 4.480 -0.008 0.000 0.324 72 M C -0.535 175.765 176.300 0.000 0.000 1.187 72 M CA -0.131 55.166 55.300 -0.005 0.000 0.993 72 M CB 2.899 35.499 32.600 0.000 0.000 1.666 72 M HN -0.610 7.634 8.290 -0.012 0.039 0.461 73 T N -1.862 112.694 114.554 0.002 0.000 2.895 73 T HA 0.304 4.728 4.350 -0.022 -0.087 0.283 73 T C 0.655 175.401 174.700 0.076 0.000 1.014 73 T CA -2.184 59.914 62.100 -0.003 0.000 1.037 73 T CB 2.905 71.746 68.868 -0.044 0.000 1.006 73 T HN 0.083 8.323 8.240 0.001 0.000 0.468 74 H N 5.648 124.704 119.070 -0.023 0.000 2.444 74 H HA -0.583 4.033 4.556 0.099 0.000 0.294 74 H C 1.034 176.392 175.328 0.049 0.000 1.125 74 H CA 3.606 59.698 56.048 0.073 0.000 1.230 74 H CB 0.277 30.166 29.762 0.212 0.000 1.361 74 H HN 0.562 8.897 8.280 0.091 0.000 0.508 75 A N -2.462 120.375 122.820 0.029 0.000 1.877 75 A HA -0.242 4.009 4.320 -0.114 0.000 0.216 75 A C 2.071 179.646 177.584 -0.015 0.000 1.186 75 A CA 2.670 54.679 52.037 -0.046 0.000 0.620 75 A CB -0.838 18.139 19.000 -0.039 0.000 0.822 75 A HN 0.328 8.471 8.150 0.039 0.031 0.443 76 R N 0.121 120.628 120.500 0.011 0.000 2.103 76 R HA -0.346 3.996 4.340 0.003 0.000 0.234 76 R C 1.944 178.261 176.300 0.028 0.000 1.132 76 R CA 2.032 58.140 56.100 0.014 0.000 0.925 76 R CB -0.912 29.396 30.300 0.013 0.000 0.842 76 R HN 0.111 8.298 8.270 0.015 0.093 0.430 77 A N -1.732 121.123 122.820 0.059 0.000 1.997 77 A HA -0.302 4.051 4.320 0.056 0.000 0.221 77 A C 2.174 179.802 177.584 0.074 0.000 1.172 77 A CA 2.939 55.024 52.037 0.080 0.000 0.645 77 A CB -0.956 18.124 19.000 0.133 0.000 0.813 77 A HN -0.583 7.611 8.150 0.072 0.000 0.454 78 I N -4.376 116.218 120.570 0.040 0.000 2.439 78 I HA -0.402 3.771 4.170 0.005 0.000 0.251 78 I C 1.570 177.682 176.117 -0.009 0.000 1.139 78 I CA 2.824 64.118 61.300 -0.010 0.000 1.438 78 I CB -0.631 37.312 38.000 -0.096 0.000 1.085 78 I HN -0.595 7.509 8.210 0.035 0.126 0.427 79 E N 0.551 120.751 120.200 -0.001 0.000 2.299 79 E HA -0.171 4.179 4.350 0.001 0.000 0.193 79 E C 2.399 179.010 176.600 0.018 0.000 0.998 79 E CA 2.410 58.812 56.400 0.004 0.000 0.851 79 E CB -0.038 29.661 29.700 -0.000 0.000 0.795 79 E HN 0.008 8.222 8.360 0.001 0.146 0.492 80 L N -0.438 120.798 121.223 0.022 0.000 2.093 80 L HA -0.280 4.074 4.340 0.022 0.000 0.208 80 L C 2.214 179.103 176.870 0.032 0.000 1.085 80 L CA 2.947 57.802 54.840 0.025 0.000 0.755 80 L CB -0.100 41.972 42.059 0.021 0.000 0.904 80 L HN 0.011 8.126 8.230 0.023 0.129 0.435 81 I N -3.633 116.956 120.570 0.031 0.000 2.361 81 I HA -0.476 3.669 4.170 -0.041 0.000 0.251 81 I C 1.377 177.571 176.117 0.128 0.000 1.133 81 I CA 3.714 65.023 61.300 0.015 0.000 1.413 81 I CB -0.402 37.575 38.000 -0.039 0.000 1.073 81 I HN -0.688 7.542 8.210 0.033 0.000 0.424 82 K N -4.502 115.957 120.400 0.098 0.000 2.352 82 K HA 0.072 4.497 4.320 0.176 0.000 0.194 82 K C 1.176 177.824 176.600 0.081 0.000 1.038 82 K CA 0.931 57.284 56.287 0.109 0.000 1.023 82 K CB -0.021 32.512 32.500 0.056 0.000 0.840 82 K HN -0.549 7.612 8.250 0.055 0.122 0.519 83 S N 0.461 116.198 115.700 0.062 0.000 2.414 83 S HA -0.144 4.349 4.470 0.038 0.000 0.227 83 S C 1.697 176.330 174.600 0.056 0.000 1.022 83 S CA 2.177 60.405 58.200 0.046 0.000 0.958 83 S CB -0.123 63.095 63.200 0.030 0.000 0.797 83 S HN -0.208 7.972 8.310 0.056 0.164 0.493 84 G N -0.547 108.298 108.800 0.075 0.000 2.403 84 G HA2 0.022 4.017 3.960 0.059 0.000 0.216 84 G HA3 0.022 4.035 3.960 0.089 0.000 0.216 84 G C -0.443 174.521 174.900 0.105 0.000 1.154 84 G CA 0.542 45.691 45.100 0.083 0.000 0.784 84 G HN -0.462 7.876 8.290 0.079 0.000 0.538 85 G N -0.556 108.332 108.800 0.147 0.000 2.178 85 G HA2 -0.219 3.790 3.960 0.083 0.000 0.147 85 G HA3 -0.219 3.799 3.960 0.098 0.000 0.147 85 G C -0.602 174.398 174.900 0.166 0.000 1.245 85 G CA -0.288 44.886 45.100 0.123 0.000 1.275 85 G HN -0.840 7.557 8.290 0.178 0.000 0.491 86 R N 1.684 122.244 120.500 0.099 0.000 2.254 86 R HA -0.009 4.175 4.340 -0.261 0.000 0.195 86 R C -1.071 175.328 176.300 0.164 0.000 0.957 86 R CA 0.353 56.425 56.100 -0.046 0.000 1.024 86 R CB 1.166 31.415 30.300 -0.085 0.000 0.952 86 R HN 0.254 8.574 8.270 0.084 0.000 0.484 87 R N -1.550 119.163 120.500 0.355 0.000 2.295 87 R HA 0.333 5.201 4.340 0.556 -0.195 0.324 87 R C -1.788 174.725 176.300 0.354 0.000 0.968 87 R CA -0.519 55.827 56.100 0.410 0.000 0.837 87 R CB 1.501 31.919 30.300 0.197 0.000 1.133 87 R HN -0.631 7.754 8.270 0.250 0.035 0.450 88 V N 3.185 123.213 119.914 0.191 0.000 2.444 88 V HA 0.456 4.709 4.120 -0.054 -0.165 0.294 88 V C -2.132 173.903 176.094 -0.098 0.000 1.022 88 V CA -2.700 59.498 62.300 -0.170 0.000 0.850 88 V CB 3.426 34.770 31.823 -0.799 0.000 0.992 88 V HN -0.014 8.415 8.190 0.399 0.000 0.426 89 R N 9.670 130.139 120.500 -0.052 0.000 2.337 89 R HA 0.560 5.096 4.340 -0.034 -0.216 0.319 89 R C -2.248 174.017 176.300 -0.059 0.000 0.954 89 R CA -1.912 54.167 56.100 -0.035 0.000 0.840 89 R CB 1.411 31.713 30.300 0.003 0.000 1.164 89 R HN -0.024 8.479 8.270 -0.038 -0.256 0.472 90 L N 1.331 122.502 121.223 -0.086 0.000 2.370 90 L HA 0.560 4.889 4.340 -0.086 -0.040 0.266 90 L C -1.786 175.021 176.870 -0.105 0.000 1.002 90 L CA -2.619 52.157 54.840 -0.106 0.000 0.818 90 L CB 2.890 44.855 42.059 -0.157 0.000 1.325 90 L HN 0.350 8.525 8.230 -0.091 0.000 0.418 91 L N 1.818 122.968 121.223 -0.122 0.000 2.325 91 L HA 0.260 4.641 4.340 -0.142 -0.125 0.284 91 L C -1.862 174.852 176.870 -0.261 0.000 1.089 91 L CA -0.478 54.265 54.840 -0.161 0.000 0.836 91 L CB 0.544 42.524 42.059 -0.132 0.000 1.184 91 L HN -0.026 8.011 8.230 -0.113 0.125 0.444 92 L N 6.530 127.464 121.223 -0.483 0.000 2.341 92 L HA 0.576 4.833 4.340 -0.380 -0.145 0.267 92 L C -2.585 173.527 176.870 -1.264 0.000 1.009 92 L CA -1.915 52.562 54.840 -0.604 0.000 0.819 92 L CB 4.844 46.703 42.059 -0.334 0.000 1.323 92 L HN 0.261 8.163 8.230 -0.547 0.000 0.425 93 K N 1.289 121.289 120.400 -0.667 0.000 2.471 93 K HA 0.463 4.400 4.320 -0.737 -0.059 0.252 93 K C -1.766 174.719 176.600 -0.191 0.000 0.938 93 K CA -1.638 54.361 56.287 -0.480 0.000 0.796 93 K CB 2.926 35.262 32.500 -0.274 0.000 1.161 93 K HN -0.441 7.567 8.250 -0.404 0.000 0.425 94 R N 5.276 125.837 120.500 0.101 0.000 2.490 94 R HA 0.105 4.622 4.340 -0.046 -0.205 0.280 94 R C 1.281 177.481 176.300 -0.166 0.000 1.077 94 R CA 0.006 56.115 56.100 0.014 0.000 1.065 94 R CB 0.781 31.160 30.300 0.132 0.000 1.003 94 R HN 0.372 8.895 8.270 0.422 0.000 0.470 95 G N 3.896 112.526 108.800 -0.282 0.000 3.474 95 G HA2 0.108 3.653 3.960 -0.692 0.000 0.269 95 G HA3 0.108 3.835 3.960 -0.390 0.000 0.269 95 G C -0.101 174.807 174.900 0.013 0.000 1.339 95 G CA 0.260 45.155 45.100 -0.343 0.000 1.258 95 G HN 0.526 8.689 8.290 -0.211 0.000 0.560 96 T N 0.811 115.402 114.554 0.062 0.000 3.014 96 T HA -0.056 4.327 4.350 0.055 0.000 0.263 96 T C 0.587 175.355 174.700 0.115 0.000 1.078 96 T CA 0.335 62.480 62.100 0.076 0.000 1.135 96 T CB 0.198 69.097 68.868 0.052 0.000 0.895 96 T HN -0.795 7.360 8.240 0.052 0.116 0.480 97 G N 0.833 109.743 108.800 0.184 0.000 2.757 97 G HA2 -0.247 3.815 3.960 0.170 0.000 0.638 97 G HA3 -0.247 3.777 3.960 0.107 0.000 0.638 97 G C -0.217 174.727 174.900 0.074 0.000 1.344 97 G CA -0.314 44.870 45.100 0.140 0.000 0.855 97 G HN -0.706 7.730 8.290 0.243 0.000 0.537 98 S N 0.923 116.643 115.700 0.034 0.000 2.593 98 S HA -0.004 4.482 4.470 0.027 0.000 0.217 98 S C 0.885 175.495 174.600 0.015 0.000 0.966 98 S CA 0.310 58.521 58.200 0.018 0.000 0.914 98 S CB 0.142 63.341 63.200 -0.002 0.000 0.776 98 S HN 0.486 8.806 8.310 0.016 0.000 0.523 99 G N 2.521 111.333 108.800 0.020 0.000 2.280 99 G HA2 -0.182 3.789 3.960 0.018 0.000 0.277 99 G HA3 -0.182 3.785 3.960 0.010 0.000 0.277 99 G C -3.018 171.889 174.900 0.012 0.000 1.288 99 G CA -0.672 44.437 45.100 0.015 0.000 1.075 99 G HN -0.445 7.780 8.290 0.029 0.083 0.480 100 P HA 0.071 4.496 4.420 0.008 0.000 0.270 100 P C -0.894 176.407 177.300 0.001 0.000 1.242 100 P CA 0.032 63.136 63.100 0.005 0.000 0.768 100 P CB 0.103 31.806 31.700 0.004 0.000 0.820 101 S N 6.123 121.823 115.700 0.000 0.000 3.036 101 S HA 0.104 4.570 4.470 -0.007 0.000 0.301 101 S C -0.600 173.998 174.600 -0.004 0.000 1.205 101 S CA 0.508 58.705 58.200 -0.005 0.000 0.999 101 S CB -0.238 62.957 63.200 -0.008 0.000 1.337 101 S HN 0.230 8.542 8.310 0.003 0.000 0.515 102 S N 3.600 119.298 115.700 -0.004 0.000 2.548 102 S HA 0.342 4.809 4.470 -0.004 0.000 0.278 102 S C -1.281 173.317 174.600 -0.004 0.000 1.150 102 S CA 0.510 58.708 58.200 -0.003 0.000 0.907 102 S CB 0.949 64.148 63.200 -0.002 0.000 1.108 102 S HN 0.006 8.314 8.310 -0.004 0.000 0.459 103 G N 0.000 108.798 108.800 -0.004 0.000 5.446 103 G HA2 0.000 nan 3.960 nan 0.000 0.244 103 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 103 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 103 G HN 0.000 8.288 8.290 -0.004 0.000 0.925